Ti修饰石墨烯纳米带储氢能力的理论研究  

Theoretical Study of Hydrogen Storage Capability of Ti Doped Graphene Nanoribbons

作　　者：张诚[1] 蔡绍洪[1,2] 邓云峰[1] 王姝壹[1] 许红斌[3] 

机构地区：[1]贵州大学理学院,贵州贵阳550010 [2]贵州财经大学贵州省经济系统仿真重点实验室,贵州贵阳550004 [3]贵州师范学院贵州省纳米材料模拟与计算重点实验室,贵州贵阳550018

出　　处：《贵州师范学院学报》2013年第3期1-4,共4页Journal of Guizhou Education University

基　　金：国家自然科学基金(NO:11264005);贵州省自然科学基金(NO:黔科合J字[2011]2097号);贵州大学研究生创新基金(NO:2012023)

摘　　要：基于密度泛函理论研究了吸附Ti原子的石墨烯纳米带(Ti@GNR)的电子结构及其在储氢方面的应用。计算结果表明:Ti原子的部分电子转移到石墨烯纳米带的π*电子态形成激化电场,由于激化电场的作用使得氢气和Ti@GNR之间的作用力增大;同时Ti原子的d态电子和氢气的σ电子形成杂化也使氢气的吸附能增大。进一步研究表明,Ti原子在GNR上不容易形成金属团簇。Based on density functional theory （DFF）, we studied the electronic properties and hydrogen storage capability of Ti doped graphene nanoribbons （Ti@ GNR）. It is show that Ti atom donated part of its charge to the bands of GNR, and there were an electric field between Ti atom and GNR. Due to the formation of electric field, the adsorption energy of hydrogen was increased. The hybridization of the Ti d orbitals with the H2 orbitals contributes to the H2 binding. In addition, Ti atoms were prevented clustering.

关 键 词：储氢能力 电荷转移 轨道杂化 金属团簇 

分 类 号：O439[机械工程—光学工程]